Crystallography Open Database

Information card for entry 7110684

Preview

Coordinates	7110684.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C17 H21 N O2
Calculated formula	C17 H21 N O2
SMILES	O=C(N(C(C)C)C(C)C)c1cccc2cccc(O)c12
Title of publication	Bonded peri-interactions govern the rate of racemisation of atropisomeric 8-substituted 1-naphthamides†
Authors of publication	Clayden, Jonathan; McCarthy, Catherine; Helliwell, Madeleine
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	20
Pages of publication	2059
a	10.79 ± 0.003 Å
b	25.204 ± 0.004 Å
c	11.938 ± 0.002 Å
α	90°
β	104.56 ± 0.02°
γ	90°
Cell volume	3142.3 ± 1.2 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1909
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for all reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0401
Goodness-of-fit parameter for all reflections	1.408
Goodness-of-fit parameter for significantly intense reflections	1.796
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110684.cif
209478	2018-08-08	cif/ Renaming the _geom_torsion_site_symmetry_4 data item to _geom_torsion in entries 4022254, 4022255, 4022258, 4022259, 4022261, 4022262, 4115811, 4115849, 7213260, 7213261, 7027885, 7027886, 7110681, 7110682, 7110683, 7110684, 7110685, 7114897, 7213094. The initial data name misassignment was cause by the incorrect data name order in the loop and the removal of data items containing only unknown ('?') or inapplicable ('.') values.	7110684.cif
193981	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	7110684.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7110684.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110684.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7110684.cif
95731	2014-01-28	cif/ Adding structures of 7110681, 7110682, 7110683, 7110684, 7110685 via cif-deposit CGI script.	7110684.cif